1-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)-3,3-dimethylbutan-2-one;hydrobromide

C16H22BrN3O — CID 24746881

IUPAC1-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)-3,3-dimethylbutan-2-one;hydrobromide
SMILESBr.CC(C)(C)C(=O)CN1C2=NCCCN2c2ccccc21
InChIInChI=1S/C16H21N3O.BrH/c1-16(2,3)14(20)11-19-13-8-5-4-7-12(13)18-10-6-9-17-15(18)19;/h4-5,7-8H,6,9-11H2,1-3H3;1H
InChIKeyLVFBMMNJWSKDMK-UHFFFAOYSA-N
MW352.28 g/mol
LogP3.27
Rot. Bonds2

About 1-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)-3,3-dimethylbutan-2-one;hydrobromide

1-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)-3,3-dimethylbutan-2-one;hydrobromide (PubChem CID 24746881) has the molecular formula C16H22BrN3O and a molecular weight of 352.28 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)-3,3-dimethylbutan-2-one;hydrobromide.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)-3,3-dimethylbutan-2-one;hydrobromide
PubChem CID24746881
Molecular FormulaC16H22BrN3O
Molecular Weight352.28 g/mol
Exact Mass351.09
IUPAC Name1-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)-3,3-dimethylbutan-2-one;hydrobromide
SMILESBr.CC(C)(C)C(=O)CN1C2=NCCCN2c2ccccc21
InChIInChI=1S/C16H21N3O.BrH/c1-16(2,3)14(20)11-19-13-8-5-4-7-12(13)18-10-6-9-17-15(18)19;/h4-5,7-8H,6,9-11H2,1-3H3;1H
InChIKeyLVFBMMNJWSKDMK-UHFFFAOYSA-N
XLogP3.27
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)-3,3-dimethylbutan-2-one;hydrobromide?
The IUPAC name of 1-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)-3,3-dimethylbutan-2-one;hydrobromide (CID 24746881) is 1-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)-3,3-dimethylbutan-2-one;hydrobromide.
What is the SMILES notation for 1-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)-3,3-dimethylbutan-2-one;hydrobromide?
The canonical SMILES for 1-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)-3,3-dimethylbutan-2-one;hydrobromide is Br.CC(C)(C)C(=O)CN1C2=NCCCN2c2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)-3,3-dimethylbutan-2-one;hydrobromide?
The InChIKey is LVFBMMNJWSKDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O.BrH/c1-16(2,3)14(20)11-19-13-8-5-4-7-12(13)18-10-6-9-17-15(18)19;/h4-5,7-8H,6,9-11H2,1-3H3;1H.
What are the key properties of 1-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)-3,3-dimethylbutan-2-one;hydrobromide?
1-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)-3,3-dimethylbutan-2-one;hydrobromide has a molecular weight of 352.28 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)-3,3-dimethylbutan-2-one;hydrobromide is sourced from PubChem (CID 24746881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).